REMARK Name = BDB021655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.127 -0.311 -0.645 0.00 0.00 +0.124 A ATOM 2 C LIG 1 2.302 0.565 0.059 0.00 0.00 +0.092 A ATOM 3 C LIG 1 0.958 0.241 0.279 0.00 0.00 +0.137 A ATOM 4 O LIG 1 0.242 1.106 1.058 0.00 0.00 -0.487 OA ATOM 5 C LIG 1 -0.813 1.793 0.364 0.00 0.00 +0.188 C ATOM 6 C LIG 1 -1.667 0.918 -0.570 0.00 0.00 +0.152 C ATOM 7 N LIG 1 -1.957 -0.393 0.003 0.00 0.00 -0.291 N ATOM 8 C LIG 1 -0.974 -1.379 0.069 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -1.232 -2.566 0.260 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.683 2.435 1.444 0.00 0.00 +0.053 C ATOM 11 C LIG 1 0.436 -0.976 -0.170 0.00 0.00 +0.079 A ATOM 12 C LIG 1 1.272 -1.867 -0.851 0.00 0.00 +0.020 A ATOM 13 C LIG 1 2.606 -1.529 -1.093 0.00 0.00 +0.046 A ENDROOT BRANCH 1 14 ATOM 14 O LIG 1 4.447 -0.122 -0.943 0.00 0.00 -0.489 OA BRANCH 14 18 ATOM 15 N LIG 1 7.859 0.440 -0.003 0.00 0.00 -0.300 NA ATOM 16 C LIG 1 7.347 0.341 -1.381 0.00 0.00 +0.088 C ATOM 17 C LIG 1 6.213 1.336 -1.626 0.00 0.00 +0.060 C ATOM 18 C LIG 1 5.064 1.136 -0.636 0.00 0.00 +0.176 C ATOM 19 C LIG 1 5.614 1.139 0.790 0.00 0.00 +0.060 C ATOM 20 C LIG 1 6.780 0.160 0.960 0.00 0.00 +0.088 C BRANCH 15 21 ATOM 21 C LIG 1 8.999 -0.498 0.160 0.00 0.00 +0.115 C BRANCH 21 23 ATOM 22 C LIG 1 11.146 -0.978 1.411 0.00 0.00 +0.039 C ATOM 23 C LIG 1 9.739 -0.397 1.516 0.00 0.00 +0.125 C BRANCH 23 24 ATOM 24 O LIG 1 9.043 -1.142 2.519 0.00 0.00 -0.391 OA ATOM 25 H LIG 1 9.479 -0.956 3.368 0.00 0.00 +0.210 HD ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 14 18 ENDBRANCH 1 14 BRANCH 7 26 ATOM 26 C LIG 1 -3.361 -0.785 0.158 0.00 0.00 +0.140 C BRANCH 26 27 ATOM 27 C LIG 1 -3.951 -1.386 -1.131 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 O LIG 1 -4.056 -0.385 -2.157 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -4.305 -0.849 -2.975 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -5.320 -2.068 -0.883 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 -6.335 -1.276 -0.155 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 -6.740 -0.068 -0.902 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -7.944 0.650 -0.323 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -8.805 0.013 0.586 0.00 0.00 -0.042 A ATOM 35 C LIG 1 -9.921 0.696 1.087 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -10.197 1.997 0.668 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -9.357 2.627 -0.247 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -8.489 -1.379 1.064 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -8.237 1.957 -0.742 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -7.518 -2.107 0.127 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 10